[CP2K-user] dimension inconsistency of the overlap and MO coefficients

Vladimir Rybkin rybk... at gmail.com
Fri Oct 12 11:51:08 CEST 2018


Hi Xiaoming,

it is. I mean that by default it is not printed, only the basis is. So, 
please attach your input/output: this will help to stay on equal footing.

Yours,

Vladimir

четверг, 11 октября 2018 г., 16:26:57 UTC+2 пользователь Xiaoming Wang 
написал:
>
> Hi Vladimir,
>
> Are you saying the option of printing MOs with eigenvector on is not 
> printing the MO coefficients?
>
> Best,
> Xiaoming
>
> On Thursday, October 11, 2018 at 9:36:49 AM UTC-4, Vladimir Rybkin wrote:
>>
>> Dear Xiaoming,
>>
>> by default CP2K does not print MO coefficients. It prints the basis, 
>> which is Cartesian (e.i. 6 d orbitals instead of 5). So, input/output would 
>> be helpful.
>>
>> Yours,
>>
>> Vladimir
>>
>> четверг, 11 октября 2018 г., 15:24:16 UTC+2 пользователь Xiaoming Wang 
>> написал:
>>>
>>> Hi,
>>>
>>> I just missed one thing. The MOs could also be printed with spherical 
>>> coordinates. Then, it should be consistent.
>>>
>>> Best,
>>> Xiaoming
>>>
>>> On Thursday, October 11, 2018 at 9:21:56 AM UTC-4, Xiaoming Wang wrote:
>>>>
>>>> Hi Vladimir,
>>>>
>>>> Thanks for your reply. I'm wondering why the eigenvectors and overlap 
>>>> are not using the same basis (or with same basis but different coordinates).
>>>>
>>>> Best,
>>>> Xiaoming
>>>>
>>>> On Thursday, October 11, 2018 at 4:28:32 AM UTC-4, Vladimir Rybkin 
>>>> wrote:
>>>>>
>>>>> Dear Xiaoming,
>>>>>
>>>>> the 6 d orbitals correspond to the six components in the Cartesian 
>>>>> coordinates, whereas 5 d orbitals are the same expressed is spherical 
>>>>> coordinates. The coordinate transformation is involved in between. 
>>>>>
>>>>> Yours,
>>>>>
>>>>> Vladimir
>>>>>
>>>>> среда, 10 октября 2018 г., 16:16:56 UTC+2 пользователь Xiaoming Wang 
>>>>> написал:
>>>>>>
>>>>>> Hello,
>>>>>>
>>>>>> I'd like to check the equation C^T S C = 1, where C is MO coefficient 
>>>>>> and S the overlap matrix. 
>>>>>> However, for my test calculation, C is 54*1 while S is 52*52. I 
>>>>>> checked the basis details, for the
>>>>>> MO coefficient, there are 6 d orbitals (dx2,dxy,dxz,dy2,dyz,dz2), 
>>>>>> while for the overlap matrix,
>>>>>> only 5 d orbitals (d-2,d-1,d0,d+1,d+2) are printed. Why is like that? 
>>>>>> Am I missing something?
>>>>>>
>>>>>> Best,
>>>>>> Xiaoming 
>>>>>>
>>>>>
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